水在ZSM-5型分子筛中吸附的Monte Carlo模拟

被引：17

作者：

丁静 ^{[1
]}

胡玉坤 ^{[1
]}

杨晓西 ^{[1
]}

杨建平 ^{[2
]}

机构：

[1] 中山大学工学院

[2] 华南理工大学传热强化与过程节能教育部重点实验室

来源：

化工学报 | 2008年 / 09期

关键词：

水; ZSM-5型分子筛; 吸附; 分子模拟;

D O I：

暂无

中图分类号：

O647.31 [吸附理论];

学科分类号：

070305 [高分子化学与物理];

摘要：

The adsorption behavior of water on ZSM-5 was simulated by using the grand canonical ensemble Monte Carlo (GCEMC) method.The geometric structure and properties of ZSM-5 were first analysed by the Connolly surface methods and Solvent surface methods.Simulation results showed that Connolly free volume and the volume of water molecular inaccessible in zeolite gradually decreased with decreasing zeolite ratio nSi/nAl.ZSM-5 zeolite was strongly hydrophobic under low pressure conditions,and its adsorption capacity would increase with increasing pressure.Desorption curves had a certain lag,and this proved the existence of capillary rally phenomenon.The adsorption capacity of ZSM-5 zeolite exchanged by K+,Na+,Ca2+ had a significant change,and increased with increasing aperture size.The adsorption capacity of zeolite increased with Si atoms replaced by Ti atoms in zeolite matrix,while it would decrease with increasing number of Al atoms replaced by Ti atoms.At the same adsorption capacity,the absorption heat reduced with increasing nSi/nAl ratio or aperture size.

引用

页码：2276 / 2282

页数：7

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